ID: ALA4468756

Max Phase: Preclinical

Molecular Formula: C32H30O14

Molecular Weight: 638.58

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(O)cc(C)c(-c3c(C)cc(O)c4c3O[C@@](C(=O)OC)([C@@H]3CCC(=O)O3)CC4=O)c2O1

Standard InChI:  InChI=1S/C32H30O14/c1-13-9-15(33)25-17(35)11-31(29(39)41-3,19-5-7-21(37)43-19)45-27(25)23(13)24-14(2)10-16(34)26-18(36)12-32(30(40)42-4,46-28(24)26)20-6-8-22(38)44-20/h9-10,19-20,33-34H,5-8,11-12H2,1-4H3/t19-,20-,31+,32+/m0/s1

Standard InChI Key:  JENKJIXLVFFCGZ-PYTHCZBLSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 638.58

Molecular Weight (Monoisotopic): 638.1636

AlogP: 2.55

#Rotatable Bonds: 5

Polar Surface Area: 198.26

Molecular Species: NEUTRAL

HBA: 14

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.49

CX Basic pKa:

CX LogP: 3.92

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.36

Np Likeness Score: 1.16

References

1. Kikuchi H, Hoshikawa T, Kurata S, Katou Y, Oshima Y..  (2016)  Design and Synthesis of Structure-Simplified Derivatives of Gonytolide for the Promotion of Innate Immune Responses.,  79  (5): [PMID:27082979] [10.1021/acs.jnatprod.5b00829]

Source

Source(1):

• Scientific Literature